Detailed information for compound 1744544

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1310.88 | Formula: C64H84ClN13O15
  • H donors: 13 H acceptors: 15 LogP: 1.66 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 4
  • SMILES: CC(C[C@@H]1NC(=O)[C@@H](Cc2ccc3c(c2)cccc3)NC(=O)[C@@H]2CCC(=O)NCCCC[C@H](NC1=O)C(=O)N1CCC[C@H]1C(=O)NC[C@H](NC(=O)C[C@H](C(=O)N2)NC(=O)[C@H]1CCCCNC(=O)[C@H](NC(=O)[C@H](CCC(=O)N1)NC(=O)C)Cc1ccc(cc1)Cl)C(=O)O)C
  • InChi: 1S/C64H84ClN13O15/c1-35(2)29-46-59(87)73-45-14-7-8-26-66-52(80)24-22-44(58(86)76-48(60(88)74-46)32-38-16-19-39-11-4-5-12-40(39)30-38)72-61(89)49(33-54(82)71-50(64(92)93)34-68-62(90)51-15-10-28-78(51)63(45)91)77-56(84)42-13-6-9-27-67-55(83)47(31-37-17-20-41(65)21-18-37)75-57(85)43(69-36(3)79)23-25-53(81)70-42/h4-5,11-12,16-21,30,35,42-51H,6-10,13-15,22-29,31-34H2,1-3H3,(H,66,80)(H,67,83)(H,68,90)(H,69,79)(H,70,81)(H,71,82)(H,72,89)(H,73,87)(H,74,88)(H,75,85)(H,76,86)(H,77,84)(H,92,93)/t42-,43+,44+,45+,46+,47-,48-,49-,50+,51+/m1/s1
  • InChiKey: BBCJRCCNKFCRKB-AOXAPMFWSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Gonadotropin-releasing hormone receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi GnHR receptor homolog Get druggable targets OG5_131719 All targets in OG5_131719
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni neuropeptide receptor Gonadotropin-releasing hormone receptor   327 aa 263 aa 24.0 %
Echinococcus granulosus tachykinin peptides receptor 99D Gonadotropin-releasing hormone receptor   327 aa 283 aa 19.1 %
Onchocerca volvulus Ubiquinol-cytochrome-c reductase complex assembly factor 1 homolog Gonadotropin-releasing hormone receptor   327 aa 273 aa 19.8 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Gonadotropin-releasing hormone receptor   327 aa 263 aa 23.2 %
Brugia malayi ORL1-like opioid receptor Gonadotropin-releasing hormone receptor   327 aa 293 aa 20.8 %
Onchocerca volvulus Mitochondrial inner membrane protein homolog Gonadotropin-releasing hormone receptor   327 aa 288 aa 24.3 %
Onchocerca volvulus Gonadotropin-releasing hormone receptor   327 aa 336 aa 19.0 %
Onchocerca volvulus Gonadotropin-releasing hormone receptor   327 aa 336 aa 20.8 %
Echinococcus multilocularis neuropeptide receptor Gonadotropin-releasing hormone receptor   327 aa 263 aa 20.9 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Gonadotropin-releasing hormone receptor   327 aa 343 aa 21.6 %
Schistosoma japonicum 5-hydroxytryptamine receptor 4, putative Gonadotropin-releasing hormone receptor   327 aa 305 aa 24.9 %
Onchocerca volvulus Gonadotropin-releasing hormone receptor   327 aa 271 aa 20.7 %
Echinococcus granulosus allatostatin A receptor Gonadotropin-releasing hormone receptor   327 aa 284 aa 22.9 %
Onchocerca volvulus Gonadotropin-releasing hormone receptor   327 aa 292 aa 19.5 %
Onchocerca volvulus Gonadotropin-releasing hormone receptor   327 aa 284 aa 19.4 %
Echinococcus multilocularis allatostatin A receptor Gonadotropin-releasing hormone receptor   327 aa 279 aa 23.7 %
Schistosoma mansoni peptide (allatostatin)-like receptor Gonadotropin-releasing hormone receptor   327 aa 272 aa 23.2 %
Schistosoma japonicum Alpha-1A adrenergic receptor, putative Gonadotropin-releasing hormone receptor   327 aa 290 aa 19.7 %
Onchocerca volvulus E3 ubiquitin-protein ligase rpm-1 homolog Gonadotropin-releasing hormone receptor   327 aa 288 aa 27.8 %
Echinococcus granulosus tm gpcr rhodopsin Gonadotropin-releasing hormone receptor   327 aa 299 aa 23.1 %
Echinococcus multilocularis tachykinin peptides receptor 99D Gonadotropin-releasing hormone receptor   327 aa 283 aa 20.1 %
Loa Loa (eye worm) hypothetical protein Gonadotropin-releasing hormone receptor   327 aa 334 aa 21.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma brucei DNA repair and recombination helicase protein PIF7 0.3392 1 1
Echinococcus multilocularis geminin 0.019 0.0429 0.0429
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.0015 0.0015
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.0015 0.0015
Toxoplasma gondii 3-oxo-5-alpha-steroid 4-dehydrogenase 0.0329 0.0844 1
Trichomonas vaginalis CMGC family protein kinase 0.0058 0.0034 0.0034
Schistosoma mansoni hypothetical protein 0.3392 1 1
Echinococcus multilocularis ATP dependent DNA helicase PIF1 0.3392 1 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0051 0.0015 0.0098
Brugia malayi Cytochrome P450 family protein 0.0048 0.0004 0.0028
Trypanosoma cruzi 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0329 0.0844 0.0844
Loa Loa (eye worm) hypothetical protein 0.0329 0.0844 1
Echinococcus granulosus geminin 0.019 0.0429 0.0429
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0058 0.0034 0.0034
Trypanosoma brucei 3-oxo-5-alpha-steroid 4-dehydrogenase-like, putative 0.0329 0.0844 0.0844
Schistosoma mansoni hypothetical protein 0.019 0.0429 0.0429
Schistosoma mansoni hypothetical protein 0.019 0.0429 0.0429
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0051 0.0015 0.0015
Plasmodium falciparum 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0046 0 0.5
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0058 0.0034 0.0034
Echinococcus granulosus mitogen activated protein kinase 0.0058 0.0034 0.0034
Mycobacterium ulcerans hypothetical protein 0.0329 0.0844 0.5
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0058 0.0034 0.0034
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.3392 1 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0051 0.0015 0.0177
Plasmodium vivax 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0046 0 0.5
Trichomonas vaginalis 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0329 0.0844 0.0844
Trichomonas vaginalis CMGC family protein kinase 0.0058 0.0034 0.0034
Echinococcus multilocularis mitogen activated protein kinase 3 0.0058 0.0034 0.0034
Trichomonas vaginalis conserved hypothetical protein 0.3392 1 1
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0058 0.0034 0.0402
Brugia malayi GnHR receptor homolog 0.0558 0.1531 1
Schistosoma mansoni serine/threonine protein kinase 0.0058 0.0034 0.0034
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0051 0.0015 0.0015
Giardia lamblia Rrm3p helicase 0.3392 1 1
Trypanosoma cruzi 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0329 0.0844 0.0844
Onchocerca volvulus 0.0046 0 0.5
Entamoeba histolytica DNA repair and recombination protein, putative 0.3392 1 1
Trypanosoma brucei DNA repair and recombination helicase protein PIF6 0.3392 1 1
Plasmodium falciparum polyprenol reductase, putative 0.0046 0 0.5
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0058 0.0034 0.0034
Echinococcus multilocularis mitogen activated protein kinase 0.0058 0.0034 0.0034
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.0015 0.0015
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.3392 1 1
Entamoeba histolytica steroid 5-alpha reductase, putative 0.0329 0.0844 0.0844
Plasmodium vivax polyprenol reductase, putative 0.0046 0 0.5
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0058 0.0034 0.0402
Loa Loa (eye worm) cytochrome P450 family protein 0.0048 0.0004 0.0051
Leishmania major 3-oxo-5-alpha-steroid 4-dehydrogenase-like protein 0.0329 0.0844 0.0813
Trichomonas vaginalis CMGC family protein kinase 0.0058 0.0034 0.0034
Trypanosoma cruzi DNA repair and recombination helicase protein PIF6, putative 0.3392 1 1
Trichomonas vaginalis 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0329 0.0844 0.0844
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0051 0.0015 0.0015
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.3392 1 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0051 0.0015 0.0015
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.3392 1 1
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0058 0.0034 0.0034
Brugia malayi 3-oxo-5-alpha-steroid 4-dehydrogenase 1 0.0329 0.0844 0.5511
Entamoeba histolytica hypothetical protein, conserved 0.3392 1 1
Echinococcus granulosus mitogen activated protein kinase 3 0.0058 0.0034 0.0034
Trichomonas vaginalis 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0329 0.0844 0.0844
Brugia malayi MAP kinase sur-1 0.0058 0.0034 0.0222
Trypanosoma brucei protein kinase, putative 0.0058 0.0034 0.0034
Trichomonas vaginalis CMGC family protein kinase 0.0058 0.0034 0.0034
Giardia lamblia Kinase, CMGC MAPK 0.0058 0.0034 0.0034

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 4.6 nM Competitive radioligand binding assay for rat Gonadotropin-releasing hormone receptor cells stably transfected in human HEK-293 ChEMBL. 10715148

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.